@MOLECULE FDBD02897 67 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0187 1.5258 0.0104 C.3 1 UNK -0.0529 2 C1 0.0021 -0.0041 0.0020 C.3 1 UNK -0.0530 3 C2 -1.4333 -0.5336 0.0129 C.3 1 UNK -0.0502 4 C3 -1.4126 -2.0635 0.0045 C.3 1 UNK -0.0222 5 C4 -2.8479 -2.5931 0.0153 C.3 1 UNK 0.0646 6 N -2.8281 -4.0579 0.0073 N.pl3 1 UNK -0.2761 7 C5 -4.0092 -4.7615 0.0148 C.cat 1 UNK 0.3762 8 N1 -3.9915 -6.0647 0.0076 N.pl3 1 UNK -0.1298 9 N2 -5.2090 -4.0903 0.0298 N.pl3 1 UNK -0.2893 10 C6 1.4167 2.0553 -0.0004 C.3 1 UNK -0.0483 11 C7 1.3960 3.5852 0.0080 C.3 1 UNK -0.0126 12 C8 2.8313 4.1148 -0.0029 C.3 1 UNK -0.0337 13 N3 2.8114 5.5836 0.0052 N.4 1 UNK 0.2270 14 C9 4.1755 6.1287 -0.0049 C.3 1 UNK -0.0337 15 C10 4.1140 7.6574 0.0039 C.3 1 UNK -0.0126 16 C11 5.5347 8.2251 -0.0066 C.3 1 UNK -0.0483 17 C12 5.4732 9.7538 0.0022 C.3 1 UNK -0.0529 18 C13 6.8939 10.3215 -0.0083 C.3 1 UNK -0.0530 19 C14 6.8324 11.8502 0.0005 C.3 1 UNK -0.0502 20 C15 8.2531 12.4179 -0.0101 C.3 1 UNK -0.0222 21 C16 8.1915 13.9467 -0.0013 C.3 1 UNK 0.0646 22 N4 9.5519 14.4902 -0.0113 N.pl3 1 UNK -0.2761 23 C17 9.7486 15.8509 -0.0059 C.cat 1 UNK 0.3762 24 N5 10.9589 16.3345 -0.0149 N.pl3 1 UNK -0.1298 25 N6 8.6685 16.7015 0.0090 N.pl3 1 UNK -0.2893 26 H -0.5196 1.8709 0.8907 H 1 UNK 0.0265 27 H1 -0.5362 1.8803 -0.8564 H 1 UNK 0.0265 28 H2 0.5196 -0.3586 0.8689 H 1 UNK 0.0265 29 H3 0.5029 -0.3492 -0.8783 H 1 UNK 0.0265 30 H4 -1.9508 -0.1791 -0.8540 H 1 UNK 0.0266 31 H5 -1.9341 -0.1885 0.8932 H 1 UNK 0.0266 32 H6 -0.8951 -2.4179 0.8714 H 1 UNK 0.0296 33 H7 -0.9118 -2.4086 -0.8758 H 1 UNK 0.0296 34 H8 -3.3654 -2.2387 -0.8516 H 1 UNK 0.0655 35 H9 -3.3487 -2.2480 0.8956 H 1 UNK 0.0655 36 H10 -1.9689 -4.5385 -0.0034 H 1 UNK 0.2579 37 H11 -3.1323 -6.5453 -0.0031 H 1 UNK 0.3062 38 H12 -5.2223 -3.1059 0.0352 H 1 UNK 0.2546 39 H13 -6.0548 -4.5941 0.0351 H 1 UNK 0.2546 40 H14 1.9176 1.7102 -0.8807 H 1 UNK 0.0267 41 H15 1.9342 1.7008 0.8665 H 1 UNK 0.0267 42 H16 0.8952 3.9303 0.8883 H 1 UNK 0.0317 43 H17 0.8785 3.9396 -0.8589 H 1 UNK 0.0317 44 H18 3.3321 3.7697 -0.8833 H 1 UNK 0.0814 45 H19 3.3488 3.7604 0.8640 H 1 UNK 0.0814 46 H20 2.3296 5.9060 0.8444 H 1 UNK 0.2013 47 H21 2.3262 5.9066 -0.8318 H 1 UNK 0.2013 48 H22 4.6855 5.7973 -0.8853 H 1 UNK 0.0814 49 H23 4.7021 5.7880 0.8620 H 1 UNK 0.0814 50 H24 3.6040 7.9888 0.8842 H 1 UNK 0.0317 51 H25 3.5874 7.9981 -0.8630 H 1 UNK 0.0317 52 H26 6.0447 7.8937 -0.8869 H 1 UNK 0.0267 53 H27 6.0613 7.8844 0.8603 H 1 UNK 0.0267 54 H28 4.9632 10.0852 0.8825 H 1 UNK 0.0265 55 H29 4.9466 10.0945 -0.8647 H 1 UNK 0.0265 56 H30 7.4039 9.9901 -0.8886 H 1 UNK 0.0265 57 H31 7.4205 9.9808 0.8586 H 1 UNK 0.0265 58 H32 6.3225 12.1816 0.8809 H 1 UNK 0.0266 59 H33 6.3057 12.1909 -0.8663 H 1 UNK 0.0266 60 H34 8.7630 12.0865 -0.8905 H 1 UNK 0.0296 61 H35 8.7798 12.0772 0.8567 H 1 UNK 0.0296 62 H36 7.6815 14.2781 0.8790 H 1 UNK 0.0655 63 H37 7.6648 14.2875 -0.8681 H 1 UNK 0.0655 64 H38 10.3253 13.8811 -0.0219 H 1 UNK 0.2579 65 H39 11.7323 15.7254 -0.0256 H 1 UNK 0.3062 66 H40 7.7543 16.3362 0.0158 H 1 UNK 0.2546 67 H41 8.8093 17.6759 0.0129 H 1 UNK 0.2546 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 2 24 23 25 1 25 1 26 1 26 1 27 1 27 2 28 1 28 2 29 1 29 3 30 1 30 3 31 1 31 4 32 1 32 4 33 1 33 5 34 1 34 5 35 1 35 6 36 1 36 8 37 1 37 9 38 1 38 9 39 1 39 10 40 1 40 10 41 1 41 11 42 1 42 11 43 1 43 12 44 1 44 12 45 1 45 13 46 1 46 13 47 1 47 14 48 1 48 14 49 1 49 15 50 1 50 15 51 1 51 16 52 1 52 16 53 1 53 17 54 1 54 17 55 1 55 18 56 1 56 18 57 1 57 19 58 1 58 19 59 1 59 20 60 1 60 20 61 1 61 21 62 1 62 21 63 1 63 22 64 1 64 24 65 1 65 25 66 1 66 25 67 1